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Frank Bok

Pourbaix diagram using Phase2

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Hi Brian et al.

I would like to learn using the new Phase2 program and to do so, I started with something simple: the Eh-pH diagram of Uranium using thermo.tdat. With Act2 this works over the whole range (pH = 0 to 14, Eh = -0.9 to 1.25 V). Trying to do the same with Phase2, I run into several problems:

If I try the whole pH range (starting at pH = 0), the initial system cannot be solved:

Newton-Raphson did not converge after 999 iterations, maximum residual =    5.42e-15, Xi = 0.0000
Largest residual(s):
                       Resid     Resid/Totmol   Cbasis
 Na+                 3.338e-05    5.422e-15    7.396e+05

Reducing the pH range to 4-10 and deactivating charge balancing, the diagram can be calculated. But: The resulting diagrams of Act2 and Phase2 does not match.

If I try to go higher, either GWB runs with full CPU workload and does not respond (Windows then kills the program if I try to close it) or produces an incorrect *.p2p file.

Can you give me a hint how to correctly use Phase2?!

Thank you in advance and best regards,







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